3-[6-[4-[2-(methylaminomethyl)phenyl]phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide

C28H24F3N5O2 — CID 10164901

IUPAC3-[6-[4-[2-(methylaminomethyl)phenyl]phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide
SMILESCNCc1ccccc1-c1ccc(N2CCc3c(C(F)(F)F)nn(-c4cccc(C(N)=O)c4)c3C2=O)cc1
InChIInChI=1S/C28H24F3N5O2/c1-33-16-19-5-2-3-8-22(19)17-9-11-20(12-10-17)35-14-13-23-24(27(35)38)36(34-25(23)28(29,30)31)21-7-4-6-18(15-21)26(32)37/h2-12,15,33H,13-14,16H2,1H3,(H2,32,37)
InChIKeyOCBQLESBVSIYQF-UHFFFAOYSA-N
MW519.53 g/mol
LogP4.58
Rot. Bonds6

About 3-[6-[4-[2-(methylaminomethyl)phenyl]phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide

3-[6-[4-[2-(methylaminomethyl)phenyl]phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide (PubChem CID 10164901) has the molecular formula C28H24F3N5O2 and a molecular weight of 519.53 g/mol. Its IUPAC name is 3-[6-[4-[2-(methylaminomethyl)phenyl]phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide.

Molecular Properties

Compound Name3-[6-[4-[2-(methylaminomethyl)phenyl]phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide
PubChem CID10164901
Molecular FormulaC28H24F3N5O2
Molecular Weight519.53 g/mol
Exact Mass519.19
IUPAC Name3-[6-[4-[2-(methylaminomethyl)phenyl]phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide
SMILESCNCc1ccccc1-c1ccc(N2CCc3c(C(F)(F)F)nn(-c4cccc(C(N)=O)c4)c3C2=O)cc1
InChIInChI=1S/C28H24F3N5O2/c1-33-16-19-5-2-3-8-22(19)17-9-11-20(12-10-17)35-14-13-23-24(27(35)38)36(34-25(23)28(29,30)31)21-7-4-6-18(15-21)26(32)37/h2-12,15,33H,13-14,16H2,1H3,(H2,32,37)
InChIKeyOCBQLESBVSIYQF-UHFFFAOYSA-N
XLogP4.58
TPSA93.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.53
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[4-[2-(methylaminomethyl)phenyl]phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide?
The IUPAC name of 3-[6-[4-[2-(methylaminomethyl)phenyl]phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide (CID 10164901) is 3-[6-[4-[2-(methylaminomethyl)phenyl]phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide.
What is the SMILES notation for 3-[6-[4-[2-(methylaminomethyl)phenyl]phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide?
The canonical SMILES for 3-[6-[4-[2-(methylaminomethyl)phenyl]phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide is CNCc1ccccc1-c1ccc(N2CCc3c(C(F)(F)F)nn(-c4cccc(C(N)=O)c4)c3C2=O)cc1.
What is the InChIKey of 3-[6-[4-[2-(methylaminomethyl)phenyl]phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide?
The InChIKey is OCBQLESBVSIYQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F3N5O2/c1-33-16-19-5-2-3-8-22(19)17-9-11-20(12-10-17)35-14-13-23-24(27(35)38)36(34-25(23)28(29,30)31)21-7-4-6-18(15-21)26(32)37/h2-12,15,33H,13-14,16H2,1H3,(H2,32,37).
What are the key properties of 3-[6-[4-[2-(methylaminomethyl)phenyl]phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide?
3-[6-[4-[2-(methylaminomethyl)phenyl]phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide has a molecular weight of 519.53 g/mol, XLogP of 4.58, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[4-[2-(methylaminomethyl)phenyl]phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide is sourced from PubChem (CID 10164901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).